2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C27H26FN3O3 — CID 90420172

IUPAC2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12
InChIInChI=1S/C27H26FN3O3/c1-32-24-5-3-19(28)13-21(24)20-6-9-29-27-22(20)14-23(30-27)18-7-10-31(11-8-18)15-17-2-4-25-26(12-17)34-16-33-25/h2-6,9,12-14,18H,7-8,10-11,15-16H2,1H3,(H,29,30)
InChIKeyZDOYZGJUYPNVLP-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.49
Rot. Bonds5

About 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90420172) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90420172
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12
InChIInChI=1S/C27H26FN3O3/c1-32-24-5-3-19(28)13-21(24)20-6-9-29-27-22(20)14-23(30-27)18-7-10-31(11-8-18)15-17-2-4-25-26(12-17)34-16-33-25/h2-6,9,12-14,18H,7-8,10-11,15-16H2,1H3,(H,29,30)
InChIKeyZDOYZGJUYPNVLP-UHFFFAOYSA-N
XLogP5.49
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90420172) is 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZDOYZGJUYPNVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-32-24-5-3-19(28)13-21(24)20-6-9-29-27-22(20)14-23(30-27)18-7-10-31(11-8-18)15-17-2-4-25-26(12-17)34-16-33-25/h2-6,9,12-14,18H,7-8,10-11,15-16H2,1H3,(H,29,30).
What are the key properties of 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 459.52 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90420172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).